N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C25H32F3N3O6S — CID 146056537

About N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056537) has the molecular formula C25H32F3N3O6S and a molecular weight of 559.61 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146056537
• Molecular Formula: C25H32F3N3O6S
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.20
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(CN(CCC(=O)N2CCNCC2)S(=O)(=O)c2cc(C)ccc2C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H31N3O4S.C2HF3O2/c1-18-7-8-19(2)22(15-18)31(28,29)26(17-20-5-4-6-21(16-20)30-3)12-9-23(27)25-13-10-24-11-14-25;3-2(4,5)1(6)7/h4-8,15-16,24H,9-14,17H2,1-3H3;(H,6,7)
• InChIKey: SNUGHZKPZAMJOA-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056537) is N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1cccc(CN(CCC(=O)N2CCNCC2)S(=O)(=O)c2cc(C)ccc2C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is SNUGHZKPZAMJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S.C2HF3O2/c1-18-7-8-19(2)22(15-18)31(28,29)26(17-20-5-4-6-21(16-20)30-3)12-9-23(27)25-13-10-24-11-14-25;3-2(4,5)1(6)7/h4-8,15-16,24H,9-14,17H2,1-3H3;(H,6,7).

What are the key properties of N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 559.61 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).